4-chloro-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde

C11H15ClN2O2S — CID 80687155

IUPAC4-chloro-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCN(CC1CCCCO1)c1nc(Cl)c(C=O)s1
InChIInChI=1S/C11H15ClN2O2S/c1-14(6-8-4-2-3-5-16-8)11-13-10(12)9(7-15)17-11/h7-8H,2-6H2,1H3
InChIKeyCVLRCZPINURRSA-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.61
Rot. Bonds4

About 4-chloro-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde

4-chloro-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 80687155) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is 4-chloro-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde
PubChem CID80687155
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Name4-chloro-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCN(CC1CCCCO1)c1nc(Cl)c(C=O)s1
InChIInChI=1S/C11H15ClN2O2S/c1-14(6-8-4-2-3-5-16-8)11-13-10(12)9(7-15)17-11/h7-8H,2-6H2,1H3
InChIKeyCVLRCZPINURRSA-UHFFFAOYSA-N
XLogP2.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-1,3-thiazole-5-carbaldehyde
CID 80688362
2-[methyl(oxan-2-ylmethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 55114086
4-ethyl-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765122
[2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazol-5-yl]methanol
CID 62753863
5-[(tert-butylamino)methyl]-N,4-dimethyl-N-(oxan-2-ylmethyl)-1,3-thiazol-2-amine
CID 62768551
2-N,5,5-trimethyl-2-N-(oxan-2-ylmethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
CID 62752046
1-[2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazol-5-yl]ethanol
CID 62753865
N-methyl-5-[1-(methylamino)ethyl]-N-(oxan-2-ylmethyl)-1,3-thiazol-2-amine
CID 62754771
6-chloro-2-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxylic acid
CID 63380171
6-chloro-N-methyl-N-(oxan-2-ylmethyl)pyrazin-2-amine
CID 61362605
6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine
CID 62102507
3-chloro-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carbonitrile
CID 47357922

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde (CID 80687155) is 4-chloro-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde is CN(CC1CCCCO1)c1nc(Cl)c(C=O)s1.
What is the InChIKey of 4-chloro-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is CVLRCZPINURRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-14(6-8-4-2-3-5-16-8)11-13-10(12)9(7-15)17-11/h7-8H,2-6H2,1H3.
What are the key properties of 4-chloro-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde?
4-chloro-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 274.77 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80687155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).